CID 169019219

C75H58N4OPt-2 — CID 169019219

IUPAC—
SMILES[2H]C([2H])(c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccc(C(C)(C)C)cc5-c5cccc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c5-6)ccc4)ccc3c3ccccc32)c1)C(C)(C)C.[Pt]
InChIInChI=1S/C75H58N4O.Pt/c1-74(2,3)47-49-38-39-76-71(40-49)79-68-32-16-15-28-63(68)64-37-35-58(46-70(64)79)80-57-25-17-24-56(45-57)77-48-78-72-59(54-42-52(50-20-9-7-10-21-50)41-53(43-54)51-22-11-8-12-23-51)29-18-30-66(72)67-44-55(75(4,5)6)34-36-62(67)60-26-13-14-27-61(60)65-31-19-33-69(77)73(65)78;/h7-44H,47H2,1-6H3;/q-2;/i47D2;
InChIKeyDVDMUPZMTUEHLH-CJIIATODSA-N
MW1228.41 g/mol
LogP18.79
Rot. Bonds8

About CID 169019219

CID 169019219 (PubChem CID 169019219) has the molecular formula C75H58N4OPt-2 and a molecular weight of 1228.41 g/mol.

Molecular Properties

Compound NameCID 169019219
PubChem CID169019219
Molecular FormulaC75H58N4OPt-2
Molecular Weight1228.41 g/mol
Exact Mass1227.44
IUPAC Name—
SMILES[2H]C([2H])(c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccc(C(C)(C)C)cc5-c5cccc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c5-6)ccc4)ccc3c3ccccc32)c1)C(C)(C)C.[Pt]
InChIInChI=1S/C75H58N4O.Pt/c1-74(2,3)47-49-38-39-76-71(40-49)79-68-32-16-15-28-63(68)64-37-35-58(46-70(64)79)80-57-25-17-24-56(45-57)77-48-78-72-59(54-42-52(50-20-9-7-10-21-50)41-53(43-54)51-22-11-8-12-23-51)29-18-30-66(72)67-44-55(75(4,5)6)34-36-62(67)60-26-13-14-27-61(60)65-31-19-33-69(77)73(65)78;/h7-44H,47H2,1-6H3;/q-2;/i47D2;
InChIKeyDVDMUPZMTUEHLH-CJIIATODSA-N
XLogP18.79
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.41
LogP ≤ 518.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 171048351
CID 171048351
CID 164734067
CID 164734067
CID 169019260
CID 169019260
2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 154594888
2-[3-[5-tert-butyl-3-[2-tert-butyl-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171439239
6-tert-butyl-9-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-[3-[3-(2,6-diphenylphenyl)-4-methyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 171609096
CID 168782405
CID 168782405
CID 164734023
CID 164734023
2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2-methyl-2-phenylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171610240
CID 171046482
CID 171046482
2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-imidazo[4,5-c]pyridin-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171609094
CID 168782383
CID 168782383

Frequently Asked Questions

What is the IUPAC name of CID 169019219?
The IUPAC name of CID 169019219 (CID 169019219) is not available.
What is the SMILES notation for CID 169019219?
The canonical SMILES for CID 169019219 is [2H]C([2H])(c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccc(C(C)(C)C)cc5-c5cccc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c5-6)ccc4)ccc3c3ccccc32)c1)C(C)(C)C.[Pt].
What is the InChIKey of CID 169019219?
The InChIKey is DVDMUPZMTUEHLH-CJIIATODSA-N. The full InChI is InChI=1S/C75H58N4O.Pt/c1-74(2,3)47-49-38-39-76-71(40-49)79-68-32-16-15-28-63(68)64-37-35-58(46-70(64)79)80-57-25-17-24-56(45-57)77-48-78-72-59(54-42-52(50-20-9-7-10-21-50)41-53(43-54)51-22-11-8-12-23-51)29-18-30-66(72)67-44-55(75(4,5)6)34-36-62(67)60-26-13-14-27-61(60)65-31-19-33-69(77)73(65)78;/h7-44H,47H2,1-6H3;/q-2;/i47D2;.
What are the key properties of CID 169019219?
CID 169019219 has a molecular weight of 1228.41 g/mol, XLogP of 18.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169019219 is sourced from PubChem (CID 169019219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).